Molecule card · MolClass #35496
849467
849467: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 849467Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35496
- InChIKey
- JZVJIICKYFDKON-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)N1CCC(CC1)C(=O)c2ccc(F)cc2)
- Standard InChI
- InChI=1S/C20H21FN2O3/c1-26-18-5-3-2-4-17(18)22-20(25)23-12-10-15(11-13-23)19(24)14-6-8-16(21)9-7-14/h2-9,15H,10-13H2,1H3,(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2CCN([CH]Nc3ccccc3)CC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.029
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 849467